CID 118003

N-(2-ethylhexyl)-3-oxobutyramide

Structural Information

Molecular Formula
C12H23NO2
SMILES
CCCCC(CC)CNC(=O)CC(=O)C
InChI
InChI=1S/C12H23NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h11H,4-9H2,1-3H3,(H,13,15)
InChIKey
FVFRXXNXIQJSEB-UHFFFAOYSA-N
Compound name
N-(2-ethylhexyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

678
Patents

213.17288 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.180156 155.3
[M+Na]+ 236.162098 159.1
[M-H]- 212.165604 154.7
[M+NH4]+ 231.206703 173.6
[M+K]+ 252.136038 158.4
[M+H-H2O]+ 196.170140 149.4
[M+HCOO]- 258.171081 176.0
[M+CH3COO]- 272.186731 194.1
[M+Na-2H]- 234.147546 155.5
[M]+ 213.17233142 157.5
[M]- 213.17342858 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe